Information card for entry 2009131

Structure parameters

• Chemical name: 7-Chloro-(S)-3-[1-(cyclohexyl)ethylamino]-4H-1,2,4-benzothiadiazine 1,1-dioxide
• Formula: C15 H20 Cl N3 O2 S
• Calculated formula: C15 H20 Cl N3 O2 S
• SMILES: S1(=O)(=O)N=C(Nc2ccc(cc12)Cl)N[C@@H](C)C1CCCCC1
• Title of publication: 7-Chloro-(<i>R</i>)-3-[1-(cyclohexyl)ethylamino]-4<i>H</i>-1,2,4-benzothiadiazine 1,1-dioxide and 7-chloro-(<i>S</i>)-3-[1-(cyclohexyl)ethylamino]-4<i>H</i>-1,2,4-benzothiadiazine 1,1-dioxide
• Authors of publication: Dupont, Léon; de Tullio, Pascal; Khelili, Smail; Somers, Fabian; Delarge, Jacques; Pirotte, Bernard
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 11
• Pages of publication: 1945 - 1947
• a: 11.2968 ± 0.0004 Å
• b: 11.8091 ± 0.0007 Å
• c: 12.8835 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1718.72 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0533
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for all reflections included in the refinement: 0.1118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No